2-(4-chlorophenoxy)-1-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]ethanone;oxalic acid

C21H29ClN2O7 — CID 2913008

IUPAC2-(4-chlorophenoxy)-1-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]ethanone;oxalic acid
SMILESCC1CN(C2CCN(C(=O)COc3ccc(Cl)cc3)CC2)CC(C)O1.O=C(O)C(=O)O
InChIInChI=1S/C19H27ClN2O3.C2H2O4/c1-14-11-22(12-15(2)25-14)17-7-9-21(10-8-17)19(23)13-24-18-5-3-16(20)4-6-18;3-1(4)2(5)6/h3-6,14-15,17H,7-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyBYLVFPPMPQJHNP-UHFFFAOYSA-N
MW456.92 g/mol
LogP1.97
Rot. Bonds4

About 2-(4-chlorophenoxy)-1-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]ethanone;oxalic acid

2-(4-chlorophenoxy)-1-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]ethanone;oxalic acid (PubChem CID 2913008) has the molecular formula C21H29ClN2O7 and a molecular weight of 456.92 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]ethanone;oxalic acid.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]ethanone;oxalic acid
PubChem CID2913008
Molecular FormulaC21H29ClN2O7
Molecular Weight456.92 g/mol
Exact Mass456.17
IUPAC Name2-(4-chlorophenoxy)-1-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]ethanone;oxalic acid
SMILESCC1CN(C2CCN(C(=O)COc3ccc(Cl)cc3)CC2)CC(C)O1.O=C(O)C(=O)O
InChIInChI=1S/C19H27ClN2O3.C2H2O4/c1-14-11-22(12-15(2)25-14)17-7-9-21(10-8-17)19(23)13-24-18-5-3-16(20)4-6-18;3-1(4)2(5)6/h3-6,14-15,17H,7-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyBYLVFPPMPQJHNP-UHFFFAOYSA-N
XLogP1.97
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.92
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-2-phenoxyethanone
CID 754225
2-(4-chlorophenoxy)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 110868491
2-(4-chlorophenoxy)-1-(4-cycloheptylpiperazin-1-yl)ethanone;oxalic acid
CID 2881105
1-[4-(3,5-dimethylpiperidin-1-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid
CID 2910783
2-(4-chlorophenoxy)-1-(2-methylmorpholin-4-yl)ethanone
CID 52985807
4-[2-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile
CID 56795828
2-(4-chlorophenoxy)-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]ethanone
CID 130320248
1-(2-benzyl-6-methylmorpholin-4-yl)-2-(4-chlorophenoxy)ethanone
CID 110644156
2-(4-chlorophenoxy)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
CID 121178537
4-[4-(4-chlorophenoxy)butyl]-2,6-dimethylmorpholine;oxalic acid
CID 2922949
2-(4-chlorophenoxy)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 62535016
2-(4-chlorophenoxy)-1-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 91776713

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]ethanone;oxalic acid?
The IUPAC name of 2-(4-chlorophenoxy)-1-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]ethanone;oxalic acid (CID 2913008) is 2-(4-chlorophenoxy)-1-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]ethanone;oxalic acid.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]ethanone;oxalic acid?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]ethanone;oxalic acid is CC1CN(C2CCN(C(=O)COc3ccc(Cl)cc3)CC2)CC(C)O1.O=C(O)C(=O)O.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]ethanone;oxalic acid?
The InChIKey is BYLVFPPMPQJHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O3.C2H2O4/c1-14-11-22(12-15(2)25-14)17-7-9-21(10-8-17)19(23)13-24-18-5-3-16(20)4-6-18;3-1(4)2(5)6/h3-6,14-15,17H,7-13H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 2-(4-chlorophenoxy)-1-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]ethanone;oxalic acid?
2-(4-chlorophenoxy)-1-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]ethanone;oxalic acid has a molecular weight of 456.92 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]ethanone;oxalic acid is sourced from PubChem (CID 2913008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).